| General Information | |
|---|---|
| ZINC ID | ZINC000045253030 |
| Molecular Weight (Da) | 446 |
| SMILES | Cc1c(-c2cnc(C(C)C)[nH]2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.739 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 7.194 |
| Activity (Ki) in nM | 7.2444 |
| Polar Surface Area (PSA) | 46.5 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.18 |
| Xlogp3 | 6.8 |
| Wlogp | 7.32 |
| Mlogp | 4.72 |
| Silicos-it log p | 7.01 |
| Consensus log p | 6.01 |
| Esol log s | -7.19 |
| Esol solubility (mg/ml) | 0.0000291 |
| Esol solubility (mol/l) | 6.53E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.58 |
| Ali solubility (mg/ml) | 0.0000116 |
| Ali solubility (mol/l) | 2.61E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.74 |
| Silicos-it solubility (mg/ml) | 8.17E-08 |
| Silicos-it solubility (mol/l) | 1.83E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.127 |
| Logd | 5.533 |
| Logp | 6.633 |
| F (20%) | 0.002 |
| F (30%) | 0.026 |
| Mdck | - |
| Ppb | 99.84% |
| Vdss | 2.424 |
| Fu | 1.86% |
| Cyp1a2-inh | 0.535 |
| Cyp1a2-sub | 0.65 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.145 |
| Cl | 4.853 |
| T12 | 0.051 |
| H-ht | 0.22 |
| Dili | 0.974 |
| Roa | 0.641 |
| Fdamdd | 0.913 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.033 |
| Bcf | 4.199 |
| Igc50 | 5.238 |
| Lc50 | 7.011 |
| Lc50dm | 6.294 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.859 |
| Nr-er-lbd | 0.659 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.946 |
| Sr-atad5 | 0.764 |
| Sr-hse | 0.746 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.959 |
| Vol | 418.098 |
| Dense | 1.062 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.357 |
| Synth | 2.748 |
| Fsp3 | 0.182 |
| Mce-18 | 24 |
| Natural product-likeness | -1.279 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |